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1-[(4-Fluorophenyl)Methyl]Hexahydro-1H-1,4-Diazepine
CAS: 76141-89-4 | C12H17FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76141-89-4
Molecular Formula:
C12H17FN2
Molecular Mass:
208.28 g/mol
Names and Synonyms:
1-[(4-Fluorophenyl)Methyl]Hexahydro-1H-1,4-Diazepine
1H-1,4-Diazepine, 1-[(4-fluorophenyl)methyl]hexahydro-
1-[(4-Fluorophenyl)methyl]hexahydro-1H-1,4-diazepine
1-(4-Fluorobenzyl)-1,4-diazepane
1-[(4-Fluorophenyl)methyl]-1,4-diazepane
1-(4-Fluorobenzyl)homopiperazine
Identifiers:
SMILES:
Fc1ccc(CN2CCCNCC2)cc1
InChI:
InChI=1S/C12H17FN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2
Key Properties
Melting Point
51-53 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.28 g/mol | CAS Common Chemistry |
| 208.137576764 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(C=C1)CN2CCNCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17FN2/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15/h2-5,14H,1,6-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KZCHYFUMQQWGJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51-53 °C | CAS Common Chemistry |
| Name | 1-[(4-Fluorophenyl)methyl]hexahydro-1H-1,4-diazepine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 1.621 | RDKit |
| Molar Refractivity | 59.163700000000034 | RDKit |
